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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Materials Data on Ba2Ca3Tl2(CoO3)4 by Materials Project

Ba2Ca3Tl2(CoO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.00 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.51 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.93 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Co3+ atoms to form distorted OBa2Ca2Co2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Co2 octahedra, and faces with four equivalent OBa2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fourteen OBa2Ca2Co2 octahedra, edges with four OBa2Ca2Co2 octahedra, and faces with four equivalent OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on ZnBiF5 by Materials Project

ZnBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five F1- atoms to form distorted ZnF5 trigonal bipyramids that share corners with six BiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of Zn–F bond distances ranging from 1.94–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to five F1- atoms to form distorted ZnF5 trigonal bipyramids that share corners with six BiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Zn–F bond distances ranging from 1.93–2.43 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–F bond distances ranging from 2.24–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent BiF6 octahedra and corners with six ZnF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–F bond distances ranging from 2.25–2.36 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Zn2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Mo2O7 by Materials Project

Mo2Al2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.09 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Mo–O bond distances ranging from 1.97–2.16 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mo–O bond distances ranging from 1.94–2.27 Å. In the fourth Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.43 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.96–2.38 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with four AlO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 66–75°. There are a spread of Al–O bond distances ranging from 1.97–2.35 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 63–75°. There are a spread of Al–O bond distances ranging from 1.94–2.28 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four AlO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Al–O bond distances ranging from 1.91–2.05 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 tetrahedra that share corners with six OAl4 tetrahedra and an edgeedge with one OAl2Mo2 tetrahedra. In the second O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 tetrahedra that share corners with six OAl4 tetrahedra and an edgeedge with one OAl2Mo2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mo4+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to two Mo4+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mo4+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one Al3+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Mo4+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded to two Mo4+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2Mo2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo4+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo4+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.08 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, and edges with six BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.17–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.54 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.16–2.18 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three BiO4 trigonal pyramids, edges with two equivalent MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Bi–O bond distances ranging from 2.18–2.32 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.36 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Bi–O bond distances ranging from 2.15–2.31 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AgO2)2 by Materials Project

Ca(AgO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Ca–O bond distances ranging from 2.24–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three AgO4 tetrahedra, and edges with six AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four AgO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.38 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent AgO6 octahedra. There are four shorter (2.30 Å) and two longer (2.36 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five AgO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. There are twelve inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three CaO4 tetrahedra, corners with three AgO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.37 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.10–2.37 Å. In the third Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ag–O bond distances ranging from 2.19–2.27 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four AgO4 tetrahedra, edges with three CaO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.04–2.22 Å. In the fifth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ag–O bond distances ranging from 2.10–2.28 Å. In the sixth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are one shorter (2.14 Å) and three longer (2.19 Å) Ag–O bond lengths. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six AgO4 tetrahedra, edges with two equivalent AgO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.19 Å. In the eighth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Ag–O bond distances ranging from 2.18–2.23 Å. In the ninth Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five AgO4 tetrahedra, edges with three CaO6 octahedra, and edges with three AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.33 Å. In the tenth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with six CaO6 octahedra and corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ag–O bond distances ranging from 2.19–2.35 Å. In the eleventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent AgO4 tetrahedra, edges with two CaO6 octahedra, and edges with four AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.11–2.20 Å. In the twelfth Ag3+ site, Ag3+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ag–O bond distances ranging from 2.16–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share corners with two OCa2Ag2 tetrahedra, corners with seven OCaAg3 trigonal pyramids, an edgeedge with one OCa2Ag2 tetrahedra, and an edgeedge with one OCa2Ag2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 trigonal pyramids that share corners with two equivalent OCa2Ag2 tetrahedra, corners with seven OCaAg3 trigonal pyramids, and edges with two equivalent OCa2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share a cornercorner with one OCa2Ag2 tetrahedra, corners with five OCaAg3 trigonal pyramids, and an edgeedge with one OCa2Ag2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with five OCa2Ag2 tetrahedra, corners with four OCaAg3 trigonal pyramids, and edges with two OCaAg3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four equivalent OCa2Ag2 tetrahedra, corners with five OCaAg3 trigonal pyramids, and edges with two equivalent OCaAg3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four equivalent OCa2Ag2 tetrahedra and corners with two equivalent OCaAg3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Ag3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form distorted OCa2Ag2 tetrahedra that share corners with two equivalent OCa2Ag2 tetrahedra and corners with seven OCaAg3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ag3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ag3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with four OCa2Ag2 tetrahedra, corners with two OCaAg3 trigonal pyramids, and edges with two OCaAg3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Ag3+ atoms to form distorted OCaAg3 trigonal pyramids that share corners with three equivalent OCa2Ag2 tetrahedra and edges with two equivalent OCaAg3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cr–O bond distances ranging from 1.93–2.06 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four ZnO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cr–O bond distances ranging from 1.93–2.07 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CrO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.16 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.17 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Cr3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo2O5 by Materials Project

MgMo2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MoO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.35 Å. There are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mo–O bond distances ranging from 1.83–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.97–2.21 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mo–O bond distances ranging from 1.96–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and a cornercorner with one OMgMo3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and edges with two equivalent OMgMo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form distorted OMgMo3 trigonal pyramids that share a cornercorner with one OMg2Mo2 tetrahedra, corners with two equivalent OMgMo3 trigonal pyramids, and edges with two equivalent OMg2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuAsO5 by Materials Project

MgCuAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Cu3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Cu3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Cu3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe13Si2(SbO14)2 by Materials Project

Y4Fe13Si2(SbO14)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two equivalent YO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Y–O bond distances ranging from 2.09–2.50 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, corners with three equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, a cornercorner with one YO5 trigonal bipyramid, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO5 trigonal bipyramids, corners with four equivalent YO5 trigonal bipyramids, edges with three FeO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.45 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.18–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–65°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Sb+1.50- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.11 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Fe3+ atoms to form OYFe3 tetrahedra that share corners with five OY3Fe tetrahedra and edges with two OYFe3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OY3Fe tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Y3+, two equivalent Fe3+, and one Sb+1.50- atom to form distorted OYFe2Sb tetrahedra that share corners with nine OYFe3 tetrahedra and edges with two equivalent OYFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Fe3+ and one Sb+1.50- atom to form distorted OFe3Sb tetrahedra that share corners with six OYFe3 tetrahedra and an edgeedge with one OFe3Sb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sb+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca3TlCu4O11 by Materials Project

TlBa2Ca3Cu4O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.66 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.25+, and one Tl3+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10PrY4(Cu3O7)5 by Materials Project

Ba10PrY4(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.52 Å) Pr–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Y–O bond lengths. There are six inequivalent Cu+2.27+ sites. In the first Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.25 Å. In the third Cu+2.27+ site, Cu+2.27+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the fourth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. In the sixth Cu+2.27+ site, Cu+2.27+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.27+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+2.27+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.27+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.27+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.27+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu+2.27+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.27+ atoms. In the eighth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.27+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Cu+2.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.27+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.27+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 1.87–2.35 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.01 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twent

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ge(TeO4)3 by Materials Project

Cs2Ge(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent GeO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.09 Å) and three longer (3.10 Å) Cs–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(DyS2)2 by Materials Project

Eu(DyS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Dy–S bond distances ranging from 2.71–2.76 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the second S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Dy3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Eu2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing SEu2Dy3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Co3(PO5)4 by Materials Project

Mn2Co3(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with five PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Co–O bond distances ranging from 1.63–2.44 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Fe2O5 by Materials Project

Sr3Fe2O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six equivalent Sr2+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr10Ca4Cu10Bi11O40 by Materials Project

Sr10Ca4Cu10Bi11O40 crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of two Sr10Ca4Cu10Bi11O40 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.81 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.49 Å. There are two inequivalent Cu+1.90+ sites. In the first Cu+1.90+ site, Cu+1.90+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.87 Å) and one longer (2.59 Å) Cu–O bond lengths. In the second Cu+1.90+ site, Cu+1.90+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.57 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four BiO5 square pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.66 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent BiO5 square pyramids, and edges with four equivalent BiO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.65 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Bi–O bond lengths are 2.47 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, two equivalent Cu+1.90+, and one Bi3+ atom to form distorted OSr2CaCu2Bi octahedra that share corners with eight OSr2CaCu2Bi octahedra, corners with two OSrBi4 square pyramids, edges with three OSr2CaCu2Bi octahedra, and faces with four OSr2CaCu2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.90+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.90+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two Cu+1.90+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with eight OSr2CaCu2Bi octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three OSr2CaCu2Bi octahedra, and faces with four OSr2CaCu2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form OSrBi4 square pyramids that share corners with four equivalent OSr2CaCu2Bi octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the sixth O2- site, O2- is bonded to one Sr2+ and four Bi3+ atoms to form OSrBi4 square pyramids that share corners with four OSr2CaCu2Bi octahedra, corners with four OSrBi4 square pyramids, and edges with four OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.90+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with eight OSr2CaCu2Bi octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three OSr2Ca2Cu2 octahedra, and faces with four OSr2CaCu2Bi octahedra. The corner-sharing octahedra tilt angles range from 1–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Co20(As4O19)3 by Materials Project

Co20(As4O19)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Co–O bond distances ranging from 1.95–2.09 Å. In the fourth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Co–O bond distances ranging from 1.83–2.29 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the sixth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Co–O bond distances ranging from 1.99–2.51 Å. In the seventh Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Co–O bond distances ranging from 1.99–2.40 Å. In the eighth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 1.99–2.42 Å. In the ninth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 2.00–2.37 Å. In the tenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Co–O bond distances ranging from 2.00–2.43 Å. In the eleventh Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of Co–O bond distances ranging from 2.00–2.41 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Co–O bond distances ranging from 1.84–2.14 Å. In the thirteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Co–O bond distances ranging from 1.81–2.13 Å. In the fourteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. In the fifteenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 1.83–2.43 Å. In the sixteenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–66°. There are a spread of Co–O bond distances ranging from 2.01–2.33 Å. In the seventeenth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of Co–O bond distances ranging from 2.01–2.42 Å. In the eighteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the nineteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Co–O bond distances ranging from 1.82–2.09 Å. In the twentieth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Co–O bond distances ranging from 1.84–2.08 Å. There are twelve inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is one shorter (1.65 Å) and three longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of As–O bond distances ranging from 1.65–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of As–O bond distances ranging from 1.65–1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. In the fifth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the sixth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the seventh As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the eighth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the ninth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the tenth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of As–O bond distances ranging from 1.73–1.75 Å. In the eleventh As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the twelfth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Co atoms. In the second O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the third O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to four Co atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the twentieth O site, O is bonded in a

36 MATERIALS SCIENCE↗